GENERAL INFO
Title:
000055807
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36914
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 19 N 1 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-975.474087049
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0216
3.8831
0.7705
4.4451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.6263
-123.3741
-123.2931
10.6776
15.3153
3.6027
JOB
|
Energies
Energy
Value
Units
SCF Done:
-975.474108223
Eh
Zero-point correction
0.320791
Eh
Thermal correction to Energy
0.341591
Eh
Thermal correction to Enthalpy
0.342535
Eh
Thermal correction to Gibbs Free Energy
0.268584
Eh
Sum of electronic and zero-point Energies
-975.153317
Eh
Sum of electronic and thermal Energies
-975.132517
Eh
Sum of electronic and thermal Enthalpies
-975.131573
Eh
Sum of electronic and thermal Free Energies
-975.205524
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2309
20.3990
26.8101
38.5041
62.2496
81.4062
97.2038
140.2844
147.5300
179.2861
184.2953
201.3526
216.1104
224.7122
232.1096
235.2765
295.0018
313.6481
336.8329
351.5965
355.7408
364.0648
388.2196
399.5243
444.1510
464.7710
481.0499
494.8805
513.3289
527.3875
550.3794
578.6199
598.1808
607.8949
630.1639
698.9819
712.2826
723.9438
743.8592
745.2879
753.5606
784.0426
805.2358
858.0624
873.3856
875.0664
903.8025
926.5442
938.5775
950.7683
962.6756
982.7227
984.1537
996.2732
1007.2930
1027.7478
1084.8135
1101.3233
1108.0063
1117.0714
1129.6704
1141.2741
1152.1102
1159.6992
1170.0413
1170.8986
1180.4700
1188.3249
1221.5241
1228.2927
1250.1996
1259.0589
1267.3717
1281.8869
1290.7484
1303.4221
1333.1690
1339.1122
1380.1706
1397.4887
1408.7014
1437.1769
1452.9594
1460.2784
1464.7769
1464.8351
1466.5882
1475.7838
1477.7098
1483.5277
1498.8058
1593.7398
1599.2923
1626.5993
1632.8329
2858.6677
2876.1648
2960.7928
2963.6777
2968.1221
3015.6853
3052.1932
3115.0246
3124.7496
3128.5511
3144.0627
3147.2954
3155.5610
3166.5255
3167.2098
3447.9112
3514.5167
3571.6864
3581.2807
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0493
-3.9295
-0.3454
4.4452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.4674
-121.0569
-125.3501
14.6127
-11.5089
-2.8220
Report data
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